Tautomer energy comparison
using model chemistry: MP2FC/aug-cc-pVDZ
| formula |
sketch |
Energy (kJ mol-1) |
Name |
difference |
| A |
B |
calculated |
experiment |
A |
B |
| C3H4 |
 |
 |
16 |
7 |
allene |
propyne |
10 |
| C4H6 |
 |
 |
55 |
51 |
1,2-Butadiene |
1,3-Butadiene |
4 |
| C4H6 |
|
 |
8 |
-3 |
1,2-Butadiene |
1-Butyne |
11 |
| C4H6 |
|
 |
27 |
17 |
1,2-Butadiene |
2-Butyne |
11 |
| C4H6 |
 |
|
45 |
49 |
Cyclobutene |
1,3-Butadiene |
-4 |
| C4H6 |
 |
|
69 |
82 |
1-Methylcyclopropene |
1,2-Butadiene |
-13 |
| C4H6 |
 |
|
-43 |
-42 |
Methylenecyclopropane |
1-Methylcyclopropene |
-1 |
| C3H6O |
 |
 |
116 |
110 |
Oxetane |
Propanal |
6 |
| C4H8 |
 |
 |
21 |
33 |
cyclobutane |
1-Butene |
-11 |
